[gmx-users] GXT690 vs GTX Titan black

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Tue Dec 16 10:07:50 CET 2014

On 16.12.2014 08:16, Albert wrote:
> I am going to purchase some GPU workstation and each of them will have 3
> dedicated GPUs. I am thinking about GTX690, GTX980 or  GTX Titan black.

What CPU(s) does each workstation going to have?

> My system is usually typical biological ones which contains atoms at
> range of 60,000-100,000  (full) atoms, and I usually use CHARMM or Amber
> FF.

Which means, your box size is in the range of 8.5-10nm? You
need a CPU configuration that saturates one or more very
powerful GPUs under these specific circumstances.

> Does anybody have any idea which one would be better for my case?

This, would, in my opinion, depend on the CPUs you plan to
use in your configurations. BTW: from my experience, the "small
Maxwell GM204" (GTX-980) runs unexpectedly fast in Gromacs
compared to the GK110 Kepler (GTX-780). This may look
different in other simulation codes where you might see
almost no advantage (of the GM204).

What is the budget?



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